(4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

C15H8ClN3O4 — CID 6516567

IUPAC(4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cccnc1
InChIInChI=1S/C15H8ClN3O4/c16-11-4-3-10(7-13(11)19(21)22)14-18-12(15(20)23-14)6-9-2-1-5-17-8-9/h1-8H/b12-6-
InChIKeyUEHRUUYVLMTINQ-SDQBBNPISA-N
MW329.70 g/mol
LogP2.99
Rot. Bonds3

About (4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

(4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 6516567) has the molecular formula C15H8ClN3O4 and a molecular weight of 329.70 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
PubChem CID6516567
Molecular FormulaC15H8ClN3O4
Molecular Weight329.70 g/mol
Exact Mass329.02
IUPAC Name(4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cccnc1
InChIInChI=1S/C15H8ClN3O4/c16-11-4-3-10(7-13(11)19(21)22)14-18-12(15(20)23-14)6-9-2-1-5-17-8-9/h1-8H/b12-6-
InChIKeyUEHRUUYVLMTINQ-SDQBBNPISA-N
XLogP2.99
TPSA94.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.70
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-5-iodophenyl)-4-(pyridin-4-ylmethylene)oxazol-5(4H)-one
CID 1733425
4-(4-Chlorobenzylidene)-2-(pyridin-3-yl)oxazol-5(4H)-one (IIIb)
CID 108936379
2-(4-Chloro-phenyl)-4-pyridin-3-ylmethylene-4H-oxazol-5-one
CID 813906
3-Nitrobenzyl isonicotinate
CID 891358
(4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 5400660
2-(3-chlorophenyl)-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 6187657
2-(4-nitrophenyl)-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 16450385
(3-Nitrophenyl)methyl 2-chloropyridine-3-carboxylate
CID 2424312
2-(2,4-Dichloro-phenyl)-4-pyridin-3-ylmethylene-4H-oxazol-5-one
CID 5374372
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 5879749
(4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5(4H)-one
CID 6037441
(4Z)-2-(4-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 6268012

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (CID 6516567) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cccnc1.
What is the InChIKey of (4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is UEHRUUYVLMTINQ-SDQBBNPISA-N. The full InChI is InChI=1S/C15H8ClN3O4/c16-11-4-3-10(7-13(11)19(21)22)14-18-12(15(20)23-14)6-9-2-1-5-17-8-9/h1-8H/b12-6-.
What are the key properties of (4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 329.70 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 6516567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).